Numerical methods for molecular dynamics

Langevin dynamics has been derived from the more fundamental Ehrenfest dynamics.

Langevin molecular dynamics is used to simulate properties of matter in environments of constant temperature, e.g. to determine phase transitions in material science and study chemical reactions in molecular biology. The main result in this project is deriving Langevin dynamics from the more fundamental Ehrenfest dynamics thereby determining the approximation error and the Langevin friction coefficient from an ab initio model in quantum chemistry.

References: 

• A. Szepessy. (2011) "Langevin molecular dynamics derived from Ehrenfest dynamics."  Math. Models Methods Appl. Sci. 21(11), pp 2289-2334